[gmx-users] coupling issue

gromacs query gromacsquery at gmail.com
Thu May 16 14:12:34 CEST 2013

Dear All,

I have a system with two solutes (A and B) with water and ions. For
pressure coupling in index file I defined two groups: Solute and Solvent,
where solute consists of A+B and solvent consists of water+ions

Due to some reasons I need to apply position restraints on Solute A only
for few ns NPT run then make it free also. So while doing NPT run and using
above said two groups in pressure coupling; that is Solute (A+B) and
Solvent (water+ions) I get this Warning:

You are using pressure coupling with absolute position restraints, this
will give artifacts. Use the refcoord_scaling option.

Should I ignore this warning or do any of following:

1) Defining two groups: One with Solute A only and Second group with

2) I am not sure which option I should use for refcoord_scaling option

please suggest


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